MMsINC Database Search


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MMsINC code: MMs01735261

Type: Neutral
Formula: C₁₅H₂₅N₅O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCC(C)C)N(CC)CC)C

InChI:

InChI=1/C15H25N5O2/c1-6-19(7-2)14-16-12-11(20(14)9-8-10(3)4)13(21)17-15(22)18(12)5/h10H,6-9H2,1-5H3,(H,17,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.5772 kcal/mol

Physical Properties
Molecular Weight: 307.398 g/mol	logS: -3.53731	SlogP: 2.3414	Reactive groups: 0

Topological Properties
Globularity: 0.176964	Sterimol/B1: 2.24434	Sterimol/B2: 2.39112	Sterimol/B3: 5.768
Sterimol/B4: 9.51639	Sterimol/L: 13.5219

Surface and Volume Properties
Accessible surface: 549.189	Positive charged surface: 408.558	Negative charged surface: 140.631	Volume: 306.75
Hydrophobic surface: 334.329	Hydrophilic surface: 214.86

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.